Theoretical Studies of Environmental and Biochemical Relevance

环境和生化相关性的理论研究

• 批准号: RGPIN-2017-06600
• 负责人: MoraDiez, Nelaine
• 金额: $ 1.6万
• 依托单位: Thompson Rivers University
• 依托单位国家: 加拿大
• 项目类别: Discovery Grants Program - Individual
• 财政年份: 2019
• 资助国家: 加拿大
• 起止时间: 2019-01-01 至 2020-12-31
• 项目状态: 已结题
• 来源: https://www.nserc-crsng.gc.ca/ase-oro/Details-Detailles_eng.asp?id=678908
• 关键词: Theoretical; Studies; Environmental; Biochemical; Relevance

This research proposal involves two streams in computational physical organic chemistry related to the thermodynamic and kinetic study of chemical systems. ******(1) Thermodynamic studies, essential to properly understand a variety of systems of environmental and biochemical importance, are divided into two thematic areas: Deuterium isotope effects on acid dissociation and metal hydrolysis, in response to a need identified by CANDU operators to help extend the lifetimes of Canada's aging but essential nuclear reactors, and to help design the next generation of CANDU reactors, and; calculating equilibrium constants of persistent organic pollutants (POPs) in order to properly model their environmental distribution and transport between different media, with special attention to poly- and perfluorinated alkyl substances (PFASs) which represent a significant human health risk. In response to a clear need to develop accurate methods to estimate the physico-chemical properties of PFSAs for which little experimental data are available, our work will help create more reliable long-term environmental-fate predictions.******(2) Kinetic studies, which take advantage of our previous work in this area, will be performed on systems of environmental and biochemical relevance, also divided into two thematic areas: The first involves oxidation and reduction processes to degrade POPs, leading to a better understanding of the mechanisms of advanced oxidation processes able to attack and degrade organic compounds in solution, in order to better control the rate of the sequence of reactions, the final products formation, and their yield, and which will help to identify possible bio-remediation solutions, and; biochemical kinetic studies, focusing on the potential of various antioxidant species important for the repair of oxidative damage to proteins, a major target of biological oxidants.******Our theoretical research is facilitated by the fact that the availability of powerful computers and the development of new theoretical methods and algorithms have made computational chemistry a complementary tool to experiment in chemical research.*****

该研究提案涉及与化学系统的热力学和动力学研究相关的计算物理有机化学的两个流派。 ******(1) 热力学研究对于正确理解各种具有环境和生化重要性的系统至关重要，分为两个主题领域：氘同位素对酸解离和金属水解的影响，以满足 CANDU 操作员确定的需求，以帮助延长加拿大老化但必不可少的核反应堆的使用寿命，并帮助设计下一代 CANDU 反应堆；计算持久性有机污染物（POP）的平衡常数，以便正确模拟其环境分布和不同介质之间的传输，特别关注对人类健康构成重大风险的多氟烷基物质和全氟烷基物质（PFAS）。为了满足开发准确方法来估计几乎没有实验数据的 PFSA 物理化学特性的明确需求，我们的工作将有助于创建更可靠的长期环境归趋预测。 ******(2) 动力学研究将利用我们之前在该领域的工作，将在环境和生化相关系统上进行，也分为两个主题领域：第一个涉及氧化和还原过程 降解持久性有机污染物，从而更好地了解能够攻击和降解溶液中有机化合物的高级氧化过程的机制，以便更好地控制反应顺序的速率、最终产品的形成及其产量，这将有助于确定可能的生物修复解决方案；生化动力学研究，重点关注各种抗氧化剂物种对于修复蛋白质氧化损伤（生物氧化剂的主要目标）具有重要作用的潜力。******强大计算机的可用性以及新理论方法和算法的发展使计算化学成为化学研究实验的补充工具，这一事实促进了我们的理论研究。*****